metolachlor_CONF29_gas

Title:	metolachlor_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367432
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF29_gas
Cl	2.119414	2.472741	0.763246
O	-2.688766	-1.288652	-0.302521
O	-1.371221	2.266341	1.004747
N	-0.407314	0.612938	-0.207245
C	-1.496861	0.589821	-1.199970
C	0.616737	-0.377320	-0.306175
C	0.689148	-1.420449	0.627533
C	-2.815548	0.060911	-0.651546
C	1.537617	-0.291458	-1.360899
C	-1.736855	1.932899	-1.889031
C	-0.271052	-1.564533	1.782460
C	-0.429313	1.531446	0.796653
C	1.715620	-2.352893	0.496821
C	2.528423	-1.258099	-1.465876
C	1.488596	0.815341	-2.370736
C	2.625060	-2.281238	-0.539786
C	-0.854896	-2.968174	1.912015
C	0.814403	1.654365	1.667854
C	-3.863953	-1.815067	0.241689
H	-1.164546	-0.122794	-1.957861
H	-3.143278	0.669158	0.200196
H	-3.575027	0.182958	-1.440108
H	-0.801823	2.419390	-2.158110
H	-2.303573	2.622357	-1.268532
H	-2.296676	1.765567	-2.810085
H	0.245999	-1.308469	2.714050
H	-1.091896	-0.858656	1.686459
H	1.800082	-3.154155	1.219937
H	3.243774	-1.194647	-2.276338
H	1.360497	1.787168	-1.897431
H	2.412555	0.847634	-2.946067
H	0.672667	0.684823	-3.084277
H	3.411940	-3.019086	-0.624489
H	-1.626271	-2.987972	2.682126
H	-0.103972	-3.707165	2.190463
H	-1.302151	-3.285183	0.971708
H	0.561917	2.279168	2.520194
H	1.210865	0.705142	2.016725
H	-3.684778	-2.860875	0.485015
H	-4.704477	-1.765310	-0.462125
H	-4.166527	-1.295190	1.159079

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.786367
O2	C8	1.399719
O2	C19	1.397978
O3	C12	1.212668
N4	C6	1.427963
N4	C12	1.360864
N4	C5	1.474161
C5	C8	1.522974
C5	C10	1.528483
C5	H20	1.092086
C6	C9	1.402795
C6	C7	1.401846
C7	C11	1.508841
C7	C13	1.392904
C8	H21	1.096739
C8	H22	1.101605
C9	C15	1.499059
C9	C14	1.388204
C10	H24	1.086987
C10	H23	1.087824
C10	H25	1.090752
C11	H26	1.095797
C11	H27	1.086859
C11	C17	1.525735
C12	C18	1.523460
C13	C16	1.380858
C13	H28	1.082613
C14	C16	1.383400
C14	H29	1.082867
C15	H31	1.088921
C15	H30	1.088519
C15	H32	1.091749
C16	H33	1.082023
C17	H36	1.088443
C17	H34	1.090175
C17	H35	1.089738
C18	H38	1.086240
C18	H37	1.086559
C19	H39	1.088589
C19	H40	1.097411
C19	H41	1.097008

Total SCF energy

	Value	Units
Total Energy	-1250.33371969	Eh
Nuclear Repulsion	1736.03321282	Eh
Electronic Energy	-2986.36693250	Eh
One Electron Energy	-5159.70455155	Eh
Two Electron Energy	2173.33761905	Eh
Potential Energy	-2496.41319668	Eh
Kinetic Energy	1246.07947699	Eh
Virial Ratio	2.00341410
Dispersion correction	-0.024991611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.74125	16.53140	-0.20986
y	-14.66984	13.60809	-1.06175
z	-4.25541	4.00162	-0.25379
μ [Debye]			2.82560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.33371969	Eh
Final Single Point Energy	-1250.3587113
Nuclear Repulsion	1736.03321282	Eh
Dispersion correction	-0.024991611	Eh

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